| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271461
Max Phase: Preclinical
Molecular Formula: C18H23N5O3S
Molecular Weight: 389.48
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)c1nsnc1N1CCN(C[C@H]2COc3ccccc3O2)CC1
Standard InChI: InChI=1S/C18H23N5O3S/c1-21(2)18(24)16-17(20-27-19-16)23-9-7-22(8-10-23)11-13-12-25-14-5-3-4-6-15(14)26-13/h3-6,13H,7-12H2,1-2H3/t13-/m0/s1
Standard InChI Key: PCLCECHVARXGSE-ZDUSSCGKSA-N
Associated Targets(Human)
Alpha-2a adrenergic receptor 9450 Activities
Alpha-2c adrenergic receptor 4876 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 389.48 | Molecular Weight (Monoisotopic): 389.1522 | AlogP: 1.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.03 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.24 | CX LogP: 1.96 | CX LogD: 1.93 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.78 | Np Likeness Score: -1.38 |
References
| 1. Wang S, Haikarainen A, Pohjakallio A, Sipilä J, Kaskinoro J, Juhila S, Jalava N, Koskinen M, Vesajoki M, Kumpulainen E, Pystynen J, Koskelainen T, Holm P, Din Belle D.. (2022) Development of benzodioxine-heteroarylpiperazines as highly potent and selective α2c antagonists., 77 [PMID:36174834] [10.1016/j.bmcl.2022.129005] |
Source
Source(1):